bis(benzyl-tris(2-hydroxyethyl)azanium);dioxido(oxo)silane

C26H44N2O9Si — CID 23333432

IUPACbis(benzyl-tris(2-hydroxyethyl)azanium);dioxido(oxo)silane
SMILESO=[Si]([O-])[O-].OCC[N+](CCO)(CCO)Cc1ccccc1.OCC[N+](CCO)(CCO)Cc1ccccc1
InChIInChI=1S/2C13H22NO3.O3Si/c2*15-9-6-14(7-10-16,8-11-17)12-13-4-2-1-3-5-13;1-4(2)3/h2*1-5,15-17H,6-12H2;/q2*+1;-2
InChIKeyBVRPMZXSJSWLOP-UHFFFAOYSA-N
MW556.73 g/mol
LogP-2.92
Rot. Bonds16

About bis(benzyl-tris(2-hydroxyethyl)azanium);dioxido(oxo)silane

bis(benzyl-tris(2-hydroxyethyl)azanium);dioxido(oxo)silane (PubChem CID 23333432) has the molecular formula C26H44N2O9Si and a molecular weight of 556.73 g/mol. Its IUPAC name is bis(benzyl-tris(2-hydroxyethyl)azanium);dioxido(oxo)silane.

Molecular Properties

Compound Namebis(benzyl-tris(2-hydroxyethyl)azanium);dioxido(oxo)silane
PubChem CID23333432
Molecular FormulaC26H44N2O9Si
Molecular Weight556.73 g/mol
Exact Mass556.28
IUPAC Namebis(benzyl-tris(2-hydroxyethyl)azanium);dioxido(oxo)silane
SMILESO=[Si]([O-])[O-].OCC[N+](CCO)(CCO)Cc1ccccc1.OCC[N+](CCO)(CCO)Cc1ccccc1
InChIInChI=1S/2C13H22NO3.O3Si/c2*15-9-6-14(7-10-16,8-11-17)12-13-4-2-1-3-5-13;1-4(2)3/h2*1-5,15-17H,6-12H2;/q2*+1;-2
InChIKeyBVRPMZXSJSWLOP-UHFFFAOYSA-N
XLogP-2.92
TPSA184.57 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 5-2.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tribenzyl(2-hydroxyethyl)azanium
CID 102387440
benzyl(tripropyl)azanium;hydrogen sulfate
CID 19980668
3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium
CID 89415462
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride
CID 175110729
benzyl(tridodecyl)azanium perchlorate
CID 71370924
benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate
CID 87376454
benzyl(tributyl)azanium;ethanesulfonate
CID 87092693
bis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride
CID 173455549
tribenzyl(2-hydroxypropyl)azanium
CID 58570197
azanium;benzyl(triethyl)azanium;hydrogen sulfate
CID 172746378
benzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium
CID 101142280

Frequently Asked Questions

What is the IUPAC name of bis(benzyl-tris(2-hydroxyethyl)azanium);dioxido(oxo)silane?
The IUPAC name of bis(benzyl-tris(2-hydroxyethyl)azanium);dioxido(oxo)silane (CID 23333432) is bis(benzyl-tris(2-hydroxyethyl)azanium);dioxido(oxo)silane.
What is the SMILES notation for bis(benzyl-tris(2-hydroxyethyl)azanium);dioxido(oxo)silane?
The canonical SMILES for bis(benzyl-tris(2-hydroxyethyl)azanium);dioxido(oxo)silane is O=[Si]([O-])[O-].OCC[N+](CCO)(CCO)Cc1ccccc1.OCC[N+](CCO)(CCO)Cc1ccccc1.
What is the InChIKey of bis(benzyl-tris(2-hydroxyethyl)azanium);dioxido(oxo)silane?
The InChIKey is BVRPMZXSJSWLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H22NO3.O3Si/c2*15-9-6-14(7-10-16,8-11-17)12-13-4-2-1-3-5-13;1-4(2)3/h2*1-5,15-17H,6-12H2;/q2*+1;-2.
What are the key properties of bis(benzyl-tris(2-hydroxyethyl)azanium);dioxido(oxo)silane?
bis(benzyl-tris(2-hydroxyethyl)azanium);dioxido(oxo)silane has a molecular weight of 556.73 g/mol, XLogP of -2.92, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl-tris(2-hydroxyethyl)azanium);dioxido(oxo)silane is sourced from PubChem (CID 23333432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).